1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one

C23H22N2O4S — CID 57399992

About 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one

1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57399992) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

• Compound Name: 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
• PubChem CID: 57399992
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
• SMILES: C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C
• InChI: InChI=1S/C23H22N2O4S/c1-5-14(2)23(26)19-10-11-21(16(4)15(19)3)29-12-22-24-20(13-30-22)17-6-8-18(9-7-17)25(27)28/h6-11,13H,2,5,12H2,1,3-4H3
• InChIKey: CFEDUVWMEMGUPM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 82.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?

The IUPAC name of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (CID 57399992) is 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.

What is the SMILES notation for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?

The canonical SMILES for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C.

What is the InChIKey of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?

The InChIKey is CFEDUVWMEMGUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-5-14(2)23(26)19-10-11-21(16(4)15(19)3)29-12-22-24-20(13-30-22)17-6-8-18(9-7-17)25(27)28/h6-11,13H,2,5,12H2,1,3-4H3.

What are the key properties of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?

1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 422.51 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57399992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).